9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one

C21H30N4O3 — CID 3914390

IUPAC9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
SMILESCN1CCc2c(n(CC(O)CN3CCN(CCO)CC3)c3ccccc23)C1=O
InChIInChI=1S/C21H30N4O3/c1-22-7-6-18-17-4-2-3-5-19(17)25(20(18)21(22)28)15-16(27)14-24-10-8-23(9-11-24)12-13-26/h2-5,16,26-27H,6-15H2,1H3
InChIKeyLARLRNCEQRCZLJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP0.24
Rot. Bonds6

About 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one

9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one (PubChem CID 3914390) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
PubChem CID3914390
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
SMILESCN1CCc2c(n(CC(O)CN3CCN(CCO)CC3)c3ccccc23)C1=O
InChIInChI=1S/C21H30N4O3/c1-22-7-6-18-17-4-2-3-5-19(17)25(20(18)21(22)28)15-16(27)14-24-10-8-23(9-11-24)12-13-26/h2-5,16,26-27H,6-15H2,1H3
InChIKeyLARLRNCEQRCZLJ-UHFFFAOYSA-N
XLogP0.24
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

9-(2-hydroxy-3-piperidin-1-ylpropyl)-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3154656
9-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 713053
9-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 713048
bis(2-hydroxyethyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
CID 4223514
(2R)-1-carbazol-9-yl-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7111367
cyclopentyl-[(2S)-2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium
CID 7069542
9-[(2R)-3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 40927037
1-(2,3-dimethylindol-1-yl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3151627
9-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 1085881
9-[2-hydroxy-3-(oxolan-2-ylmethylamino)propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one
CID 3737826
(4-chlorophenyl)-[2-hydroxy-3-(2-methyl-1-oxo-3,4-dihydropyrido[3,4-b]indol-9-yl)propyl]azanium;2-hydroxy-2-oxoacetate
CID 44655398
2-[4-(2-carbazol-9-ylethyl)piperazin-1-yl]ethanol
CID 137460079

Frequently Asked Questions

What is the IUPAC name of 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
The IUPAC name of 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one (CID 3914390) is 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one is CN1CCc2c(n(CC(O)CN3CCN(CCO)CC3)c3ccccc23)C1=O.
What is the InChIKey of 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
The InChIKey is LARLRNCEQRCZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-22-7-6-18-17-4-2-3-5-19(17)25(20(18)21(22)28)15-16(27)14-24-10-8-23(9-11-24)12-13-26/h2-5,16,26-27H,6-15H2,1H3.
What are the key properties of 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one?
9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one has a molecular weight of 386.50 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 3914390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).